BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6F

Number of entries in BioLiP:

Chemical formula:

C25 H33 F N4 O2

InChI:

InChI=1S/C25H33FN4O2/c1-17-21(23(31)29-9-5-4-6-10-29)16-22(32-17)18-13-19(26)15-20(14-18)28-24(27)30-11-7-25(2,3)8-12-30/h13-16H,4-12H2,1-3H3,(H2,27,28)

InChIKey:

SAKYCLOJOJKCIC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cc(o1)c2cc(cc(c2)F)NC(=N)N3CCC(CC3)(C)C)C(=O)N4CCCCC4
OpenEye OEToolkits 2.0.7	[H]/N=C(\Nc1cc(cc(c1)F)c2cc(c(o2)C)C(=O)N3CCCCC3)/N4CCC(CC4)(C)C
CACTVS 3.385	Cc1oc(cc1C(=O)N2CCCCC2)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3

Name:

~{N}-[3-fluoranyl-5-(5-methyl-4-piperidin-1-ylcarbonyl-furan-2-yl)phenyl]-4,4-dimethyl-piperidine-1-carboximidamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).